3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol

C23H40O — CID 170105150

IUPAC3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol
SMILESCCC(C)(C)CCCCc1cc(O)cc(CCCCC(C)(C)C)c1
InChIInChI=1S/C23H40O/c1-7-23(5,6)15-11-9-13-20-16-19(17-21(24)18-20)12-8-10-14-22(2,3)4/h16-18,24H,7-15H2,1-6H3
InChIKeyYWTFYOBDJNGNPP-UHFFFAOYSA-N
MW332.57 g/mol
LogP7.30
Rot. Bonds10

About 3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol

3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol (PubChem CID 170105150) has the molecular formula C23H40O and a molecular weight of 332.57 g/mol. Its IUPAC name is 3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol.

Molecular Properties

Compound Name3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol
PubChem CID170105150
Molecular FormulaC23H40O
Molecular Weight332.57 g/mol
Exact Mass332.31
IUPAC Name3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol
SMILESCCC(C)(C)CCCCc1cc(O)cc(CCCCC(C)(C)C)c1
InChIInChI=1S/C23H40O/c1-7-23(5,6)15-11-9-13-20-16-19(17-21(24)18-20)12-8-10-14-22(2,3)4/h16-18,24H,7-15H2,1-6H3
InChIKeyYWTFYOBDJNGNPP-UHFFFAOYSA-N
XLogP7.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,4-diol
CID 170105163
3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol
CID 170105761
3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol
CID 170105433
3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol
CID 170105324
4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol
CID 170105179
4-(5,5-dimethylhexyl)-2-(6,6-dimethyloctyl)phenol
CID 170105299
2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol
CID 170106028
3,5-dibutylphenol
CID 15936149
CID 175718629
CID 175718629
3-ethyl-5-pentylphenol
CID 130224031
5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol
CID 71394044
5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol
CID 101039631

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol?
The IUPAC name of 3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol (CID 170105150) is 3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol.
What is the SMILES notation for 3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol?
The canonical SMILES for 3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol is CCC(C)(C)CCCCc1cc(O)cc(CCCCC(C)(C)C)c1.
What is the InChIKey of 3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol?
The InChIKey is YWTFYOBDJNGNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O/c1-7-23(5,6)15-11-9-13-20-16-19(17-21(24)18-20)12-8-10-14-22(2,3)4/h16-18,24H,7-15H2,1-6H3.
What are the key properties of 3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol?
3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol has a molecular weight of 332.57 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol is sourced from PubChem (CID 170105150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).